data_bmse000823
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse000823
_Entry.Title
;
1_4_D_xylobiose
;
_Entry.Version_type update
_Entry.Submission_date 2011-07-27
_Entry.Accession_date 2011-07-27
_Entry.Last_release_date 2012-10-17
_Entry.Original_release_date 2011-07-27
_Entry.Origination author
_Entry.NMR_STAR_version 3.2.0.16
_Entry.Original_NMR_STAR_version 3.1.0.46
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.DOI 10.13018/BMSE000823
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Entry_ID
1 Dan Bearden D. bmse000823
stop_
loop_
_Entry_src.ID
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 'National Institute of Standards and Technology, Hollings Marine Laboratory' NIST bmse000823
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
8 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000823
7 . . 2017-10-12 2017-10-12 update BMRB
;
Remediated Experiment_file loop if present and standardized mol and png file tags.
;
bmse000823
6 . . 2012-10-17 2011-07-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000823
5 . . 2012-09-13 2011-07-27 update BMRB 'Added PubChem SID 126596863 to database loop' bmse000823
4 . . 2012-01-06 2011-07-27 update BMRB 'added spectrometer model and probe info' bmse000823
3 . . 2011-12-14 2011-07-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000823
2 . . 2011-09-09 2011-07-27 update BMRB 'Brought up to date with latest Dictionary' bmse000823
1 . . 2011-08-19 2011-07-27 original BMRB 'Original spectra from Birmingham' bmse000823
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID bmse000823
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.PubMed_ID 17170002
_Citation.Title
;
Database resources of the National Center for Biotechnology Information.
;
_Citation.Status published
_Citation.Type internet
_Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/
_Citation.Year 2006
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 D. Wheeler D. L. bmse000823 1
2 T. Barrett T. . bmse000823 1
3 D. Benson D. A. bmse000823 1
4 S. Bryant S. H. bmse000823 1
5 K. Canese K. . bmse000823 1
6 V. Chetvenin V. . bmse000823 1
7 D. Church D. M. bmse000823 1
8 M. DiCuccio M. . bmse000823 1
9 R. Edgar R. . bmse000823 1
10 S. Federhen S. . bmse000823 1
11 L. Geer L. Y. bmse000823 1
12 W. Helmberg W. . bmse000823 1
13 Y. Kapustin Y. . bmse000823 1
14 D. Kenton D. L. bmse000823 1
15 O. Khovayko O. . bmse000823 1
16 D. Lipman D. J. bmse000823 1
17 T. Madden T. L. bmse000823 1
18 D. Maglott D. R. bmse000823 1
19 J. Ostell J. . bmse000823 1
20 K. Pruitt K. D. bmse000823 1
21 G. Schuler G. D. bmse000823 1
22 L. Schriml L. M. bmse000823 1
23 E. Sequeira E. . bmse000823 1
24 S. Sherry S. T. bmse000823 1
25 K. Sirotkin K. . bmse000823 1
26 A. Souvorov A. . bmse000823 1
27 G. Starchenko G. . bmse000823 1
28 T. Suzek T. O. bmse000823 1
29 R. Tatusov R. . bmse000823 1
30 T. Tatusova T. A. bmse000823 1
31 L. Bagner L. . bmse000823 1
32 E. Yaschenko E. . bmse000823 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmse000823
_Assembly.ID 1
_Assembly.Name 1,4-D-xylobiose
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not reported'
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 1,4-D-xylobiose 1 $entity_1 yes native no no bmse000823 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID bmse000823
_Entity.ID 1
_Entity.Name 1,4-D-xylobiose
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Paramagnetic no
_Entity.Thiol_state 'not reported'
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 1 $chem_comp_1 bmse000823 1
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID bmse000823
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000823 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID bmse000823
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Production_method
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 'chemical synthesis' bmse000823 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1
_Chem_comp.Entry_ID bmse000823
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name 1,4-D-xylobiose
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code bmse000793
_Chem_comp.InChI_code
;
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1
;
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C10 H18 O9'
_Chem_comp.Formula_weight 282.24452
_Chem_comp.Formula_mono_iso_wt_nat 282.0950821767
_Chem_comp.Formula_mono_iso_wt_13C 292.1286305547
_Chem_comp.Formula_mono_iso_wt_15N 282.0950821767
_Chem_comp.Formula_mono_iso_wt_13C_15N 292.1286305547
_Chem_comp.Image_file_name bmse000823.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse000823.mol
_Chem_comp.Struct_file_format mol
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
1,4-D-xylobiose synonym bmse000823 1
Xylobiose synonym bmse000823 1
stop_
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
;
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10+/m1/s1
;
INCHI ALATIS 3.003 bmse000823 1
;
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1
;
INCHI na na bmse000823 1
stop_
loop_
_Chem_comp_systematic_name.Name
_Chem_comp_systematic_name.Naming_system
_Chem_comp_systematic_name.Entry_ID
_Chem_comp_systematic_name.Comp_ID
(2S,3R,4S,5R)-2-[[(3R,4R,5R)-4,5,6-trihydroxy-3-oxanyl]oxy]oxane-3,4,5-triol PUBCHEM_IUPAC_CAS_NAME bmse000823 1
(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxane-3,4,5-triol PUBCHEM_IUPAC_NAME bmse000823 1
;
(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol
;
PUBCHEM_IUPAC_OPENEYE_NAME bmse000823 1
(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-tris(oxidanyl)oxan-3-yl]oxyoxane-3,4,5-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000823 1
;
(2S,3R,4S,5R)-2-[(3R,4R,5R)-4,5,6-trihydroxytetrahydropyran-3-yl]oxytetrahydropyran-3,4,5-triol
;
PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000823 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
canonical C1C(C(C(C(O1)OC2COC(C(C2O)O)O)O)O)O bmse000823 1
isomeric C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2COC([C@@H]([C@H]2O)O)O)O)O)O bmse000823 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
O19 O 6.0010 0.6550 1 bmse000823 1
O18 O 6.8671 -0.8450 2 bmse000823 1
O17 O 4.2690 -1.3450 3 bmse000823 1
O13 O 4.2690 1.6550 4 bmse000823 1
O15 O 7.7331 1.6550 5 bmse000823 1
O12 O 9.4651 0.6550 6 bmse000823 1
O14 O 2.5369 0.6550 7 bmse000823 1
O11 O 9.4651 -1.3450 8 bmse000823 1
O16 O 2.5369 -1.3450 9 bmse000823 1
C4 C 5.1350 0.1550 10 bmse000823 1
C6 C 4.2690 0.6550 11 bmse000823 1
C10 C 6.8671 0.1550 12 bmse000823 1
C8 C 7.7331 0.6550 13 bmse000823 1
C5 C 8.5991 0.1550 14 bmse000823 1
C7 C 3.4030 0.1550 15 bmse000823 1
C3 C 8.5991 -0.8450 16 bmse000823 1
C2 C 5.1350 -0.8450 17 bmse000823 1
C9 C 3.4030 -0.8450 18 bmse000823 1
C1 C 7.7331 -1.3450 19 bmse000823 1
H25 H 5.1350 0.7750 20 bmse000823 1
H27 H 4.8059 0.9650 21 bmse000823 1
H31 H 6.3301 -0.1550 22 bmse000823 1
H29 H 8.2700 0.9650 23 bmse000823 1
H26 H 8.5991 0.7750 24 bmse000823 1
H28 H 3.4030 0.7750 25 bmse000823 1
H24 H 8.5991 -1.4650 26 bmse000823 1
H22 H 5.3471 -1.4276 27 bmse000823 1
H23 H 5.7456 -0.7373 28 bmse000823 1
H30 H 3.4030 -1.6950 29 bmse000823 1
H20 H 7.3346 -1.8200 30 bmse000823 1
H21 H 8.1316 -1.8200 31 bmse000823 1
H34 H 3.7320 1.9650 32 bmse000823 1
H36 H 8.2700 1.9650 33 bmse000823 1
H33 H 10.0021 0.3450 34 bmse000823 1
H35 H 2.0000 0.3450 35 bmse000823 1
H32 H 9.4651 -1.9650 36 bmse000823 1
H37 H 2.5369 -1.9650 37 bmse000823 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C1 C19 BMRB bmse000823 1
C1 C1 ALATIS bmse000823 1
C10 C12 BMRB bmse000823 1
C10 C10 ALATIS bmse000823 1
C2 C17 BMRB bmse000823 1
C2 C2 ALATIS bmse000823 1
C3 C16 BMRB bmse000823 1
C3 C3 ALATIS bmse000823 1
C4 C10 BMRB bmse000823 1
C4 C4 ALATIS bmse000823 1
C5 C14 BMRB bmse000823 1
C5 C5 ALATIS bmse000823 1
C6 C11 BMRB bmse000823 1
C6 C6 ALATIS bmse000823 1
C7 C15 BMRB bmse000823 1
C7 C7 ALATIS bmse000823 1
C8 C13 BMRB bmse000823 1
C8 C8 ALATIS bmse000823 1
C9 C18 BMRB bmse000823 1
C9 C9 ALATIS bmse000823 1
H20 H30 BMRB bmse000823 1
H20 H20 ALATIS bmse000823 1
H21 H31 BMRB bmse000823 1
H21 H21 ALATIS bmse000823 1
H22 H27 BMRB bmse000823 1
H22 H22 ALATIS bmse000823 1
H23 H28 BMRB bmse000823 1
H23 H23 ALATIS bmse000823 1
H24 H26 BMRB bmse000823 1
H24 H24 ALATIS bmse000823 1
H25 H20 BMRB bmse000823 1
H25 H25 ALATIS bmse000823 1
H26 H24 BMRB bmse000823 1
H26 H26 ALATIS bmse000823 1
H27 H21 BMRB bmse000823 1
H27 H27 ALATIS bmse000823 1
H28 H25 BMRB bmse000823 1
H28 H28 ALATIS bmse000823 1
H29 H23 BMRB bmse000823 1
H29 H29 ALATIS bmse000823 1
H30 H29 BMRB bmse000823 1
H30 H30 ALATIS bmse000823 1
H31 H22 BMRB bmse000823 1
H31 H31 ALATIS bmse000823 1
H32 H36 BMRB bmse000823 1
H32 H32 ALATIS bmse000823 1
H33 H34 BMRB bmse000823 1
H33 H33 ALATIS bmse000823 1
H34 H32 BMRB bmse000823 1
H34 H34 ALATIS bmse000823 1
H35 H35 BMRB bmse000823 1
H35 H35 ALATIS bmse000823 1
H36 H33 BMRB bmse000823 1
H36 H36 ALATIS bmse000823 1
H37 H37 BMRB bmse000823 1
H37 H37 ALATIS bmse000823 1
O11 O8 BMRB bmse000823 1
O11 O11 ALATIS bmse000823 1
O12 O6 BMRB bmse000823 1
O12 O12 ALATIS bmse000823 1
O13 O4 BMRB bmse000823 1
O13 O13 ALATIS bmse000823 1
O14 O7 BMRB bmse000823 1
O14 O14 ALATIS bmse000823 1
O15 O5 BMRB bmse000823 1
O15 O15 ALATIS bmse000823 1
O16 O9 BMRB bmse000823 1
O16 O16 ALATIS bmse000823 1
O17 O3 BMRB bmse000823 1
O17 O17 ALATIS bmse000823 1
O18 O2 BMRB bmse000823 1
O18 O18 ALATIS bmse000823 1
O19 O1 BMRB bmse000823 1
O19 O19 ALATIS bmse000823 1
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING C4 O19 bmse000823 1
2 covalent SING C10 O19 bmse000823 1
3 covalent SING O18 C10 bmse000823 1
4 covalent SING O18 C1 bmse000823 1
5 covalent SING O17 C2 bmse000823 1
6 covalent SING O17 C9 bmse000823 1
7 covalent SING C6 O13 bmse000823 1
8 covalent SING O13 H34 bmse000823 1
9 covalent SING C8 O15 bmse000823 1
10 covalent SING O15 H36 bmse000823 1
11 covalent SING C5 O12 bmse000823 1
12 covalent SING O12 H33 bmse000823 1
13 covalent SING C7 O14 bmse000823 1
14 covalent SING O14 H35 bmse000823 1
15 covalent SING C3 O11 bmse000823 1
16 covalent SING O11 H32 bmse000823 1
17 covalent SING O16 C9 bmse000823 1
18 covalent SING O16 H37 bmse000823 1
19 covalent SING C4 C6 bmse000823 1
20 covalent SING C4 C2 bmse000823 1
21 covalent SING C4 H25 bmse000823 1
22 covalent SING C6 C7 bmse000823 1
23 covalent SING C6 H27 bmse000823 1
24 covalent SING C10 C8 bmse000823 1
25 covalent SING C10 H31 bmse000823 1
26 covalent SING C8 C5 bmse000823 1
27 covalent SING C8 H29 bmse000823 1
28 covalent SING C5 C3 bmse000823 1
29 covalent SING C5 H26 bmse000823 1
30 covalent SING C7 C9 bmse000823 1
31 covalent SING C7 H28 bmse000823 1
32 covalent SING C3 C1 bmse000823 1
33 covalent SING C3 H24 bmse000823 1
34 covalent SING C2 H22 bmse000823 1
35 covalent SING C2 H23 bmse000823 1
36 covalent SING C9 H30 bmse000823 1
37 covalent SING C1 H20 bmse000823 1
38 covalent SING C1 H21 bmse000823 1
stop_
loop_
_Chem_comp_db_link.Author_supplied
_Chem_comp_db_link.Database_code
_Chem_comp_db_link.Accession_code
_Chem_comp_db_link.Accession_code_type
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
yes CAS 6860-47-5 . 1,4-D-xylobiose 'matching entry' bmse000823 1
no 'CAS Registry' 6860-47-5 'registry number' 1,4-D-xylobiose 'matching entry' bmse000823 1
no KEGG C01630 'compound ID' 1,4-D-xylobiose 'matching entry' bmse000823 1
yes MMCD cq_01062 . 1,4-D-xylobiose 'matching entry' bmse000823 1
no PubChem 126596863 sid 1,4-D-xylobiose 'matching entry' bmse000823 1
yes PubChem 439538 cid 1,4-D-xylobiose 'matching entry' bmse000823 1
yes PubChem 4780 sid 1,4-D-xylobiose 'matching entry' bmse000823 1
stop_
loop_
_Chem_comp_citation.Citation_ID
_Chem_comp_citation.Citation_label
_Chem_comp_citation.Entry_ID
_Chem_comp_citation.Comp_ID
1 $citation_1 bmse000823 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse000823
_Sample.ID 1
_Sample.Type solution
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_units
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 1,4-D-xylobiose 'natural abundance' 1 $entity_1 Solute 20 mM sigma 1,4-D-xylobiose bmse000823 1
2 D2O . . . Solvent 100 % . . bmse000823 1
3 'sodium phosphate' . . . Buffer 200 mM . . bmse000823 1
4 'sodium azide' . . . Cytocide 500 uM . . bmse000823 1
5 DSS . . . Reference 1 % . . bmse000823 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID bmse000823
_Sample_condition_list.ID 1
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 7.4 pH bmse000823 1
temperature 298 K bmse000823 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmse000823
_Software.ID 1
_Software.Name TopSpin
_Software.Version 3.1
loop_
_Vendor.Name
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' bmse000823 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
Collection bmse000823 1
'Data analysis' bmse000823 1
'Peak picking' bmse000823 1
Processing bmse000823 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_Bruker_700
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode Bruker_700
_NMR_spectrometer.Entry_ID bmse000823
_NMR_spectrometer.ID 1
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Avance II'
_NMR_spectrometer.Field_strength 700
save_
save_TCI_cryoprobe
_NMR_spectrometer_probe.Sf_category NMR_spectrometer_probe
_NMR_spectrometer_probe.Sf_framecode TCI_cryoprobe
_NMR_spectrometer_probe.Entry_ID bmse000823
_NMR_spectrometer_probe.ID 1
_NMR_spectrometer_probe.Details 'single z-axis gradient'
_NMR_spectrometer_probe.Manufacturer Bruker
_NMR_spectrometer_probe.Model 'TCI CryoProbe'
_NMR_spectrometer_probe.Diameter 5
loop_
_NMR_probe.Type
_NMR_probe.Entry_ID
_NMR_probe.NMR_spectrometer_probe_ID
Cryoprobe bmse000823 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID bmse000823
_Experiment_list.ID 1
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D J-resolved 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000823 1
2 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000823 1
3 '1D 1H, NOESY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_700 bmse000823 1
stop_
loop_
_Experiment_file.Experiment_ID
_Experiment_file.Name
_Experiment_file.Type
_Experiment_file.Directory_path
_Experiment_file.Details
_Experiment_file.Entry_ID
_Experiment_file.Experiment_list_ID
1 00.png image/png nmr/set01/spectra/1H_1H_JRES 'Spectral image' bmse000823 1
1 1H_1H_JRES text/directory nmr/set01/ 'NMR experiment directory' bmse000823 1
2 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000823 1
2 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000823 1
2 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000823 1
3 00.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000823 1
3 01.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000823 1
3 02.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000823 1
3 03.png image/png nmr/set01/spectra/1H_NOESY 'Spectral image' bmse000823 1
3 1H_NOESY text/directory nmr/set01/ 'NMR experiment directory' bmse000823 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference
_Chem_shift_reference.Entry_ID bmse000823
_Chem_shift_reference.ID 1
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000823 1
H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000823 1
stop_
save_